GENERAL INFO

Title: 000162305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 10
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1487.60418988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6378 1.2959 3.0355 5.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2946 -140.1312 -175.4658 8.6581 6.2526 -3.7906

JOB |

Energies

Energy Value Units
SCF Done: -1487.60414649 Eh
Zero-point correction 0.389397 Eh
Thermal correction to Energy 0.418095 Eh
Thermal correction to Enthalpy 0.419039 Eh
Thermal correction to Gibbs Free Energy 0.330891 Eh
Sum of electronic and zero-point Energies -1487.214749 Eh
Sum of electronic and thermal Energies -1487.186051 Eh
Sum of electronic and thermal Enthalpies -1487.185107 Eh
Sum of electronic and thermal Free Energies -1487.273256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3024 0.3958 -3.7060 5.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4536 -144.9489 -174.8278 -9.5906 11.4761 -9.2507

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